methyl 1-benzothiophene-2-sulfonate

C9H8O3S2 — CID 89056297

IUPACmethyl 1-benzothiophene-2-sulfonate
SMILESCOS(=O)(=O)c1cc2ccccc2s1
InChIInChI=1S/C9H8O3S2/c1-12-14(10,11)9-6-7-4-2-3-5-8(7)13-9/h2-6H,1H3
InChIKeyGNLIHUPCFSBOOZ-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.24
Rot. Bonds2

About methyl 1-benzothiophene-2-sulfonate

methyl 1-benzothiophene-2-sulfonate (PubChem CID 89056297) has the molecular formula C9H8O3S2 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 1-benzothiophene-2-sulfonate.

Molecular Properties

Compound Namemethyl 1-benzothiophene-2-sulfonate
PubChem CID89056297
Molecular FormulaC9H8O3S2
Molecular Weight228.29 g/mol
Exact Mass227.99
IUPAC Namemethyl 1-benzothiophene-2-sulfonate
SMILESCOS(=O)(=O)c1cc2ccccc2s1
InChIInChI=1S/C9H8O3S2/c1-12-14(10,11)9-6-7-4-2-3-5-8(7)13-9/h2-6H,1H3
InChIKeyGNLIHUPCFSBOOZ-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzothiophene-2-sulfonate?
The IUPAC name of methyl 1-benzothiophene-2-sulfonate (CID 89056297) is methyl 1-benzothiophene-2-sulfonate.
What is the SMILES notation for methyl 1-benzothiophene-2-sulfonate?
The canonical SMILES for methyl 1-benzothiophene-2-sulfonate is COS(=O)(=O)c1cc2ccccc2s1.
What is the InChIKey of methyl 1-benzothiophene-2-sulfonate?
The InChIKey is GNLIHUPCFSBOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S2/c1-12-14(10,11)9-6-7-4-2-3-5-8(7)13-9/h2-6H,1H3.
What are the key properties of methyl 1-benzothiophene-2-sulfonate?
methyl 1-benzothiophene-2-sulfonate has a molecular weight of 228.29 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzothiophene-2-sulfonate is sourced from PubChem (CID 89056297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).